Article
Engineering, Electrical & Electronic
F. Djali, T. Ouahrani, S. Hiadsi, M. R. Boufatah
Summary: This study presents the first attempt to investigate the thermoelectric properties of FeZrTe half-Heusler alloy through theoretical calculations. The phonon dispersion and crystal structures are obtained using density functional theory and finite displacement method. The results show that FeZrTe alloy is mechanically and dynamically stable in its type I structure, and has a semiconducting character with a band gap of 1.4 eV. The variations of thermoelectric properties with carrier concentration and temperature have been studied, indicating the potential for constructing an n-p couple for a thermoelectric device.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Chemistry, Physical
Qiang Fan, Weibin Zhang, Haiyin Qing, Jianhui Yang
Summary: The geometry, vibrational, electronic, and thermoelectric properties of bilayer GeSe, bilayer SnSe, and vdW heterostructure GeSe/SnSe are investigated using first-principles calculations and semiclassical Boltzmann transport theory. The results show that bilayer GeSe and GeSe/SnSe structure are stable with indirect band gaps. Furthermore, n-type bilayer GeSe exhibits promising thermoelectric performance.
Article
Physics, Applied
Yongchao Rao, C. Y. Zhao, Shenghong Ju
Summary: In this study, the thermal and electrical transport properties of diamond-cubic and metastable R8 phases of Si are comparatively studied. The results show that the metastable Si has lower lattice thermal conductivity and excellent electrical conductivity, leading to higher thermoelectric performance in n-type doping.
APPLIED PHYSICS LETTERS
(2022)
Article
Chemistry, Multidisciplinary
Nisar Ahmad Ganie, Shabir A. Mir, Dinesh C. Gupta
Summary: A thorough theoretical analysis using density functional theory (DFT) has been performed to investigate the general physical features of RbTaSi and RbTaGe alloys. It is found that these alloys have stable ferromagnetic phase and exhibit half-metallic nature, making them suitable for spintronic applications.
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Chemistry, Multidisciplinary
C. Y. Wu, X. L. Li, J. C. Han, H. R. Gong, S. F. Zhou
Summary: Combining first-principles calculations and Boltzmann transport theory, this study comparatively investigated the thermoelectric properties of square/octagon (s/o)-bismuth monolayer. The results show that s/o-bismuth monolayer exhibits better thermoelectric properties compared to beta-bismuth monolayer due to lower lattice thermal conductivity and weakened electron-phonon coupling. Phonon frequency and group velocity are found to play important roles in determining the lattice thermal conductivity of s/o-bismuth monolayer, while the Seebeck coefficient and figure of merit are higher than those of beta-bismuth monolayer.
Article
Physics, Multidisciplinary
Memoona Mehmood, Muhammad Nasir Rasul, Altaf Hussain, Muhammad Amir Rafiq, Muhammad Nadeem Khan, Faisal Iqbal
Summary: The crystal structure, electronic, bonding, and optical properties of monoclinic and trigonal phases of LiBaPO4 compound were investigated using density functional theory. The study revealed differences in the properties of the two phases, with the P-O bond showing the highest strength. Optical properties suggest that the trigonal phase may be suitable for photovoltaic applications.
Review
Energy & Fuels
Saadi Berri, Nadir Bouarissa
Summary: The study investigates the structural parameters, electronic band structure, optical spectra, and thermoelectric properties of trigonal Ba3B(Nb,Ta)(2)O-9 compound materials, finding them to be mainly semiconductors with the presence of metallic characteristics in compounds containing Ni, Mn, and Co. The materials show potential for use in optoelectronic devices, with anisotropic optical spectra and excitonic effects enhancing oscillator strength. Computational analysis using BoltzTrap code reveals promising thermoelectric performance in Ba-3(Fe, Sr, Hg, Zn)B'O-2(9) with a significant figure of merit.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2022)
Article
Engineering, Environmental
Zipei Zhang, Yuan Gao, Yue Wu, Boyi Wang, Weilu Sun, Lu Yu, Sitong Wei, Shuqi Zheng
Summary: We report the electronic structures and thermoelectric properties of CuGa1-xMxTe2 (M = Ni, Mn, Fe, x = 0.01-0.03). The doping of Ni, Mn, and Fe elements can effectively improve the thermoelectric properties of CuGaTe2. Ni and Mn doping improve the electrical properties, while Fe doping reduces the lattice thermal conductivity.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Engineering, Electrical & Electronic
Mahnaz Mohammadi, Esmaeil Pakizeh
Summary: In this article, the effect of Nb substitution on the crystal structure, electronic, magnetic and thermoelectric properties of Fe2TiO5 is studied using first-principle calculations. It is found that introducing Nb improves the electrical conductivity and Seebeck coefficient of Fe2TiO5, while reducing the band gap size.
JOURNAL OF COMPUTATIONAL ELECTRONICS
(2022)
Article
Physics, Applied
Khoveto Vero, Riyajul Islam, J. P. Borah
Summary: L1(0)-MnAl exhibits excellent magnetic properties and has the potential to bridge the gap between hard ferrite and rare-earth based permanent magnets. The structure stability and uniaxial magnetic anisotropy energy (K-u) are key factors for its applications. This study investigates the effects of C-doping and Fe substitution on the structural stability and magnetic properties of L1(0)-MnAl, and finds that the introduction of C and Fe can enhance the structure stability and increase K-u.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Yuchen Liu, Yu Zhou, Dechang Jia, Zhihua Yang, Daxin Li, Bin Liu
Summary: This study investigates the atomic structural features and mechanical properties of Si2BC3N using ab-initio calculations. It clarifies the chemical bonding types and their proportion, and identifies the tetrahedral and trigonal configurations and their nesting, which contribute to the flexibility of structural characteristics. The balance between tetrahedral and trigonal features through composition tailor is believed to be an effective way for the design of Si-B-C-N ceramics for structural applications.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2023)
Article
Engineering, Electrical & Electronic
Rahman Zada, Zahid Ali, Shahid Mehmood
Summary: The structural, optoelectronic, elastic, and thermoelectric properties of (Sr3N)Sb and (Sr3N)Bi perovskites were investigated using density functional theory, revealing their promising electronic and thermal properties for optoelectronic and thermoelectric applications.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Chemistry, Physical
Dong Fan, Zhihao Wang, Maoye Yin, Hengshuai Li, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Dong Zhang, Zhi Li, Minghui Zhu
Summary: Armchair X-N-4 nanoribbons (X-AN(4)NRs) and zigzag X-N-4 nanoribbons (X-ZN(4)NRs) were studied using first-principles calculations and molecular dynamics simulations. The results showed that the nanoribbons are thermodynamically stable and different transition metals and edge structures have an impact on their electronic structure. Some nanoribbons exhibit half-metallic properties, which have potential applications in spintronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Review
Chemistry, Inorganic & Nuclear
Tongyu Gao, Junhang Tian, Yuanhong Liu, Ronghui Liu, Weidong Zhuang
Summary: Phosphor-converted white-light-emitting diodes (pc-wLEDs) with garnet phosphors have gained significant attention for their high efficiency and long lifetime. The modification and calculation of garnet phosphors, including Ce3+-doped YAG:Ce3+, have shown promising results in improving structure and luminescence properties. First-principles calculations have also played a crucial role in analyzing and predicting the performance of garnet phosphors in pc-wLEDs.
DALTON TRANSACTIONS
(2021)
Article
Chemistry, Physical
J. Zamora, T. Bautista, N. S. Portillo-Velez, A. Reyes-Montero, H. Pfeiffer, F. Sanchez-Ochoa, H. A. Lara-Garcia
Summary: Experimental and DFT studies were conducted on the structural, magnetic, and optical properties of RFeO3 perovskites. The perovskites exhibited an orthorhombic crystal structure and weak ferromagnetic behavior. They were confirmed to be semiconductors with a bandgap of approximately 2.1 eV.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xianxiang Lv, Jing Jin, Weiguang Yang
Summary: By depositing TiN and TiO2 surface layers on AlSi films, the electrochemical performance of silicon-based anodes can be significantly improved, suppressing volume expansion and promoting the formation of a stable SEI layer.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Sharafat Ali, Haider Ali, Syedul Hasnain Bakhtiar, Sajjad Ali, Muhammad Zahid, Ahmed Ismail, Pir Muhammad Ismail, Amir Zada, Imran Khan, Huahai Shen, Rizwan Ullah, Habib Khan, Mohamed Bououdina, Xiaoqiang Wu, Fazal Raziq, Liang Qiao
Summary: The construction and optimization of redox-heterojunctions using a bifunctional phosphate as an electron-bridge demonstrated significant improvements in photo catalytic activity, including enhanced dispersion, reduced interfacial migration resistance, and increased abundance of active-sites.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ren-Ni Luan, Na Xu, Chao-Ran Li, Zhi-Jie Zhang, Yu-Sheng Zhang, Jun Nan, Shu-Tao Wang, Yong-Ming Chai, Bin Dong
Summary: Extensive research has revealed that oxygen evolution reaction (OER) in alkaline conditions involves dynamic surface restructuring. The development and design of sulfide/oxide pre-catalysts can reasonably adjust the composition and structure after surface reconstruction, which is crucial for OER. This study utilized a simple two-step hydrothermal method to achieve in situ S leaching and doping, inducing the composition change and structure reconstruction of CoFe oxides. The transformed FeOOH and CoOOH exhibited excellent OER activity and could be easily mass-produced using low-cost iron based materials and simple methods.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jun'an Lai, Daofu Wu, Peng He, Kang An, Yijia Wang, Peng Feng, WeiWei Chen, Zixian Wang, Linfeng Guo, Xiaosheng Tang
Summary: Zero-dimensional organic-inorganic metal halides (OMHs) are gaining attention in the fabrication of light-emitting diodes due to their broad emission band and high photoluminescence quantum yield. This work synthesized a zero-dimensional organic tetraphenylphosphonium bismuth chloride (TBC) that showed efficient blue light emission, with the emission mechanism attributed to the transition of Bi3+ ions. White light-emitting diodes (WLEDs) were fabricated using TBC, along with green-emitting and red-emitting single crystals, achieving single-component white emissions. These findings demonstrate the different emission mechanism of ns2 ions-based OMHs and highlight the potential of bismuth-based OMHs in WLEDs applications.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xuewei Liang, Yunhai Su, Taisen Yang, Zhiyong Dai, Yingdi Wang, Xingping Yong
Summary: The revolutionary design concept of high-entropy alloys has brought new opportunities and challenges to the development of advanced metal materials. In this work, AlCrCuFe2NiTix high-entropy flux cored wires were prepared by combining the design idea of a high-entropy alloy with the characteristics of flux cored wire. AlCr-CuFe2NiTix high-entropy surfacing alloys were prepared using gas metal arc welding technology. The wear properties of the alloys were analyzed, and the phase composition, microstructure, strengthening mechanism, and wear mechanism were discussed. The results show that the alloys exhibit a dendritic microstructure with BCC/B2 + FCC phases. Increasing Ti content leads to the precipitation of Laves phase. The alloys show improved microhardness and wear resistance due to the precipitation of coherent B2 and Laves phases. However, excessive Ti addition results in the increase of Laves phase and reduced wear resistance of the alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
M. Vadivel, M. Senthil Pandian, P. Ramasamy, Qiang Jing, Bo Liu
Summary: This work presents the enhanced photocatalytic and electrochemical performance of g-C3N4 assisted PAA on CoFe2O4 ternary nanocomposites. The incorporation of PAA and g-C3N4 improves the separation efficiency of photogenerated charge carriers, resulting in superior photocatalytic degradation and high specific capacitance values.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Vibhu T. Sivanandan, Ramany Revathy, Arun S. Prasad
Summary: In this study, pure and doped cobalt ferrite nanoparticles were prepared using the sol-gel auto-combustion method with the aid of lemon juice as eco-fuel. The crystal structure, lattice parameter, crystallite size, microstrain, optical parameters, and room temperature magnetic properties of the samples were analyzed. The effect of doping on the magnetic properties was also investigated.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qing Guo, Bowen Zhang, Benzhe Sun, Yang Qi
Summary: This study prepared ZnO films with various nonpolar preferred orientations using conventional chemical bath deposition method and characterized their growth process and mechanism. It was found that the type and concentration of nitrate could control the preferred orientation and surface roughness of ZnO films. Additionally, ZnO films with different preferred orientations exhibited different optical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Chong Zhang, Yan Liu, Zhaoyan Wang, Hang Yang
Summary: In this study, six bimetallic FeCo particles were synthesized via the hydrothermal method at different Fe:Co ratios. The Fe:Co ratio not only modulates the composition of the particles but also influences their structure and magnetic properties. The FeCo alloys showed a transformation from an Fe-based structure to a Co-based structure with increasing Co content. The Fe:Co ratio of 1:1 and 3:1 resulted in particles with the highest and lowest saturation magnetization, respectively.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Jianning Zhang, Jing Li, Yiren Wang, Xiaodong Mao, Yong Jiang
Summary: We conducted a study on the formation of ultra-fine Y-Ti-Ta-O nano-oxides in Ta+B micro-alloyed 13CrWTi-ODS alloys using electron microscopy and first-principles calculations. The Y-Ti-Ta-O nano-oxides were found to be mainly Y2(Ti,Ta)2O7, with an average size of 7 nm and a number density of 6.8 x 1023 m-3. Excess boron was found to enhance the adhesion of some low-sigma grain boundaries but weaken the Fe/Y2Ti2O7 interface, while excess tantalum enhanced the Fe/Y2Ti2O7 interface but caused serious degradation of grain boundaries.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Yirong Fang, Pei Cheng, Hang Yuan, Hao Zhao, Lishu Zhang
Summary: A new composite system of nitrogen-doped reduced graphene oxide and black phosphorus quantum dots has been developed for tumor therapy, showing improved electrochemical properties and stability. The system generates hydrogen peroxide and hydroxyl radical to effectively kill tumor cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Xiufang Qin, Yuanli Ma, Hui Zhang, Ting Zhang, Fang Wang, Xiaohong Xu
Summary: The structure and magnetism of cobalt ferrites after Mn2+-Tb3+ co-doping were studied. Co-doped samples exhibited cubic spinel structure and spherical shape of ferrite nanoparticles. The redistribution of Co2+ and Fe3+ ions between octahedral and tetrahedral sites was observed due to Mn2+-Tb3+ co-doping. The coercivity and magnetization saturation of co-doped samples were significantly improved, leading to a maximum energy product that is 190% higher than that of the un-doped sample.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Ho Yeon Lee, Wonjong Yu, Yoon Ho Lee
Summary: Recently, there has been an increasing interest in developing ultra-fine nanostructured electrodes with extensive reaction areas to enhance the performance and low-temperature operation of solid oxide fuel cells. The use of a refined approach involving co-sputtering metal alloys and oxide targets has demonstrated the feasibility of nano-columnar structures in perovskite-based electrodes, expanding the temperature range of thin film electrodes. This study systematically examines the effects of chamber pressure control in the co-sputtering process and identifies the intricate relationship between sputtering pressure and film structure. By fine-tuning the columnar growth in the electrode, significant improvements in performance and thermo-mechanical properties were achieved, resulting in high-performance all-sputtered solid oxide fuel cells.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Chemistry, Physical
Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu
Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)